BioLiP

PDB

BioLiP

PDB CCD ID:

I4A

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O3

InChI:

InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)

InChIKey:

GKBQRPKZHUFGOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
CACTVS 3.341	NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3

Name:

5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

ChEMBL:

CHEMBL516023

DrugBank:

DB07945

ZINC:

ZINC000003961887

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).